English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/174815
logo share SHARE   Add this article to your Mendeley library MendeleyBASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:

Effect of the Molecular Polarizability of SAMs on the Work Function Modification of Gold: Closed‐ versus Open‐Shell Donor–Acceptor SAMs

AuthorsDiez-Cabanes, Valentin; Morales, Dayana C.; Souto Salom, Manuel ; Paradinas, Markos; Delchiaro, Francesca; Painelli, Anna; Ocal, Carmen ; Cornil, David; Cornil, Jérôme; Veciana, Jaume ; Ratera, Immaculada
KeywordsDensity functional theory (DFT) calculations
PTM radical
Self‐assembled monolayers
Issue Date18-Oct-2018
CitationAdvanced Materials Technologies: 10.1002/admt.201800152 (2019)
AbstractCharge injection barriers at metal/organic interfaces can be tuned by modifying the work function of metallic electrodes using self‐assembled monolayers (SAMs) of polar molecules. An interesting example of polar molecules is offered by donor–acceptor (D–A) dyads based on ferrocene (Fc) as electron‐donor unit and either a polychlorotriphenylmethyl radical or a polychlorotriphenylmethane as electron‐acceptor units, connected by a π‐conjugated vinylene bridge. The D–A radical exhibits high chemical and thermal stability and presents different electronic, optical, and magnetic properties with respect to the closed‐shell form. The magnitude of the shift in the charge injection barriers for these two D–A systems is estimated by means of surface potential measurements performed by Kelvin probe force microscopy. The experimental data are compared with density functional theory calculations, which evidence the importance of the molecular dipole moments and polarizabilities to understand the experimental values. In order to achieve high work function shifts of metals upon SAM formation, the molecules forming the SAM have to exhibit both a high permanent dipole moment and a low polarizability along the direction normal to the substrate. In presence of polarizable molecules, the work function shifts can be enhanced by reducing the intermolecular interactions; by using mixed SAMs with active molecules embedded into a passive matrix.
Publisher version (URL)http://dx.doi.org/10.1002/admt.201800152
Appears in Collections:(ICMAB) Artículos
Files in This Item:
File Description SizeFormat 
Diez_AdvMatTech_2018_postprint.pdf Embargoed until October 17, 2019946,86 kBAdobe PDFThumbnail
View/Open    Request a copy
Show full item record
Review this work

WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.